isothiocyanic acid;trifluoromethoxybenzene

C8H6F3NOS — CID 175112094

IUPACisothiocyanic acid;trifluoromethoxybenzene
SMILESFC(F)(F)Oc1ccccc1.N=C=S
InChIInChI=1S/C7H5F3O.CHNS/c8-7(9,10)11-6-4-2-1-3-5-6;2-1-3/h1-5H;2H
InChIKeyLCGKBJCHQBYNIO-UHFFFAOYSA-N
MW221.20 g/mol
LogP3.25
Rot. Bonds1

About isothiocyanic acid;trifluoromethoxybenzene

isothiocyanic acid;trifluoromethoxybenzene (PubChem CID 175112094) has the molecular formula C8H6F3NOS and a molecular weight of 221.20 g/mol. Its IUPAC name is isothiocyanic acid;trifluoromethoxybenzene.

Molecular Properties

Compound Nameisothiocyanic acid;trifluoromethoxybenzene
PubChem CID175112094
Molecular FormulaC8H6F3NOS
Molecular Weight221.20 g/mol
Exact Mass221.01
IUPAC Nameisothiocyanic acid;trifluoromethoxybenzene
SMILESFC(F)(F)Oc1ccccc1.N=C=S
InChIInChI=1S/C7H5F3O.CHNS/c8-7(9,10)11-6-4-2-1-3-5-6;2-1-3/h1-5H;2H
InChIKeyLCGKBJCHQBYNIO-UHFFFAOYSA-N
XLogP3.25
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

trifluoromethoxybenzene
CID 157402708
trifluoromethoxybenzene fluoride
CID 158305019
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
propan-2-ol;trifluoromethoxybenzene
CID 161029707
sulfuryl diisocyanide;trifluoromethoxybenzene
CID 162183940
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
9-phenyl-10-[4-(trifluoromethoxy)phenyl]anthracene
CID 170391358
(R)-phenyl-[4-(trifluoromethoxy)phenyl]methanol
CID 95251088
(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-10-phenoxydecoxy)benzene
CID 139606431

Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;trifluoromethoxybenzene?
The IUPAC name of isothiocyanic acid;trifluoromethoxybenzene (CID 175112094) is isothiocyanic acid;trifluoromethoxybenzene.
What is the SMILES notation for isothiocyanic acid;trifluoromethoxybenzene?
The canonical SMILES for isothiocyanic acid;trifluoromethoxybenzene is FC(F)(F)Oc1ccccc1.N=C=S.
What is the InChIKey of isothiocyanic acid;trifluoromethoxybenzene?
The InChIKey is LCGKBJCHQBYNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O.CHNS/c8-7(9,10)11-6-4-2-1-3-5-6;2-1-3/h1-5H;2H.
What are the key properties of isothiocyanic acid;trifluoromethoxybenzene?
isothiocyanic acid;trifluoromethoxybenzene has a molecular weight of 221.20 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;trifluoromethoxybenzene is sourced from PubChem (CID 175112094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).